[5-methyl-4-[(methylideneamino)methyl]hexan-2-yl] acetate

C11H21NO2 — CID 175412444

IUPAC[5-methyl-4-[(methylideneamino)methyl]hexan-2-yl] acetate
SMILESC=NCC(CC(C)OC(C)=O)C(C)C
InChIInChI=1S/C11H21NO2/c1-8(2)11(7-12-5)6-9(3)14-10(4)13/h8-9,11H,5-7H2,1-4H3
InChIKeyXEJJPKBVBVZQFK-UHFFFAOYSA-N
MW199.29 g/mol
LogP2.30
Rot. Bonds6

About [5-methyl-4-[(methylideneamino)methyl]hexan-2-yl] acetate

[5-methyl-4-[(methylideneamino)methyl]hexan-2-yl] acetate (PubChem CID 175412444) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is [5-methyl-4-[(methylideneamino)methyl]hexan-2-yl] acetate.

Molecular Properties

Compound Name[5-methyl-4-[(methylideneamino)methyl]hexan-2-yl] acetate
PubChem CID175412444
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name[5-methyl-4-[(methylideneamino)methyl]hexan-2-yl] acetate
SMILESC=NCC(CC(C)OC(C)=O)C(C)C
InChIInChI=1S/C11H21NO2/c1-8(2)11(7-12-5)6-9(3)14-10(4)13/h8-9,11H,5-7H2,1-4H3
InChIKeyXEJJPKBVBVZQFK-UHFFFAOYSA-N
XLogP2.30
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-acetyloxypropyldiazenyl)propan-2-yl acetate
CID 22363633
[(2R,4S)-4-hydroxypentan-2-yl] acetate
CID 12014618
4-hydroxypentan-2-yl acetate;methane
CID 161366769
4-acetyloxy-2-methylpentanoic acid
CID 172684875
1-(2-acetyloxypropylselanyl)propan-2-yl acetate
CID 132988773
4,6-dihydroxyheptan-2-yl acetate
CID 118653103
2-acetyloxypropyl(203Hg)mercury-203
CID 23724955
[(2S)-1-bromopropan-2-yl] acetate
CID 13129281
[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
[(2R)-pent-4-en-2-yl] acetate
CID 11040717
N-[(2S)-2-methoxypropyl]methanimine
CID 149294399
2-acetyloxypropyl(197Hg)mercury-197;hydrate
CID 23724952

Frequently Asked Questions

What is the IUPAC name of [5-methyl-4-[(methylideneamino)methyl]hexan-2-yl] acetate?
The IUPAC name of [5-methyl-4-[(methylideneamino)methyl]hexan-2-yl] acetate (CID 175412444) is [5-methyl-4-[(methylideneamino)methyl]hexan-2-yl] acetate.
What is the SMILES notation for [5-methyl-4-[(methylideneamino)methyl]hexan-2-yl] acetate?
The canonical SMILES for [5-methyl-4-[(methylideneamino)methyl]hexan-2-yl] acetate is C=NCC(CC(C)OC(C)=O)C(C)C.
What is the InChIKey of [5-methyl-4-[(methylideneamino)methyl]hexan-2-yl] acetate?
The InChIKey is XEJJPKBVBVZQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-8(2)11(7-12-5)6-9(3)14-10(4)13/h8-9,11H,5-7H2,1-4H3.
What are the key properties of [5-methyl-4-[(methylideneamino)methyl]hexan-2-yl] acetate?
[5-methyl-4-[(methylideneamino)methyl]hexan-2-yl] acetate has a molecular weight of 199.29 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-4-[(methylideneamino)methyl]hexan-2-yl] acetate is sourced from PubChem (CID 175412444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).